3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C29H33ClN4O3S — CID 42812800

IUPAC3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CSC3c2ccccc2Cl)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)30)38-18-24(36)33(17-23(35)32-15-7-8-16-32)28(25)34(31-27)19-11-13-20(37-4)14-12-19/h5-6,9-14,26H,7-8,15-18H2,1-4H3
InChIKeyUKRRQVREODTTCO-UHFFFAOYSA-N
MW553.13 g/mol
LogP5.62
Rot. Bonds5

About 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42812800) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42812800
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CSC3c2ccccc2Cl)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)30)38-18-24(36)33(17-23(35)32-15-7-8-16-32)28(25)34(31-27)19-11-13-20(37-4)14-12-19/h5-6,9-14,26H,7-8,15-18H2,1-4H3
InChIKeyUKRRQVREODTTCO-UHFFFAOYSA-N
XLogP5.62
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93289135
3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799233
(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440698
(4S)-3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440626
3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704
1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279705
(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98445260
2-[(4S)-3-tert-butyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418915
(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98413016
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799160
(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305483

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42812800) is 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CSC3c2ccccc2Cl)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is UKRRQVREODTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)30)38-18-24(36)33(17-23(35)32-15-7-8-16-32)28(25)34(31-27)19-11-13-20(37-4)14-12-19/h5-6,9-14,26H,7-8,15-18H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 553.13 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).